ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 226840
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c12c(OC(C2c2cc(c(cc2)OC)OC)C(=O)OCC)c2c(oc1=O)cccc2
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1ccc(c(c1)OC)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H20O7/c1-4-27-22(24)20-17(12-9-10-15(25-2)16(11-12)26-3)18-19(29-20)13-7-5-6-8-14(13)28-21(18)23/h5-11,17,20H,4H2,1-3H3
• InChIKey: KZKMKXHSHNNACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282750
• PubChem CID: 71753989

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4407337
• LogD (pH = 7.4): 2.4407337
• Log P: 2.4407337
• Molar Refractivity: 103.6582 cm^3
• Polarizability: 40.2965 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds